1,2,3,4,5,6,7-heptadeuterio-8-[6-dibenzofuran-2-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole

C46H29N3O — CID 176767078

About 1,2,3,4,5,6,7-heptadeuterio-8-[6-dibenzofuran-2-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole

1,2,3,4,5,6,7-heptadeuterio-8-[6-dibenzofuran-2-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 176767078) has the molecular formula C46H29N3O and a molecular weight of 651.83 g/mol. Its IUPAC name is 1,2,3,4,5,6,7-heptadeuterio-8-[6-dibenzofuran-2-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7-heptadeuterio-8-[6-dibenzofuran-2-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 176767078
• Molecular Formula: C46H29N3O
• Molecular Weight: 651.83 g/mol
• Exact Mass: 651.31
• IUPAC Name: 1,2,3,4,5,6,7-heptadeuterio-8-[6-dibenzofuran-2-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c(-c4cc(-c5ccc6oc7ccccc7c6c5)nc(-c5ccc(-c6ccccc6)cc5)n4)c32)c([2H])c1[2H]
• InChI: InChI=1S/C46H29N3O/c1-3-12-30(13-4-1)31-22-24-32(25-23-31)46-47-40(33-26-27-44-39(28-33)36-17-8-10-21-43(36)50-44)29-41(48-46)38-19-11-18-37-35-16-7-9-20-42(35)49(45(37)38)34-14-5-2-6-15-34/h1-29H/i2D,5D,6D,7D,9D,11D,14D,15D,16D,18D,19D,20D
• InChIKey: WPPUCGABAWDTQI-OTLVANAKSA-N
• XLogP: 12.14
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.83
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7-heptadeuterio-8-[6-dibenzofuran-2-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The IUPAC name of 1,2,3,4,5,6,7-heptadeuterio-8-[6-dibenzofuran-2-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 176767078) is 1,2,3,4,5,6,7-heptadeuterio-8-[6-dibenzofuran-2-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7-heptadeuterio-8-[6-dibenzofuran-2-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The canonical SMILES for 1,2,3,4,5,6,7-heptadeuterio-8-[6-dibenzofuran-2-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c(-c4cc(-c5ccc6oc7ccccc7c6c5)nc(-c5ccc(-c6ccccc6)cc5)n4)c32)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6,7-heptadeuterio-8-[6-dibenzofuran-2-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The InChIKey is WPPUCGABAWDTQI-OTLVANAKSA-N. The full InChI is InChI=1S/C46H29N3O/c1-3-12-30(13-4-1)31-22-24-32(25-23-31)46-47-40(33-26-27-44-39(28-33)36-17-8-10-21-43(36)50-44)29-41(48-46)38-19-11-18-37-35-16-7-9-20-42(35)49(45(37)38)34-14-5-2-6-15-34/h1-29H/i2D,5D,6D,7D,9D,11D,14D,15D,16D,18D,19D,20D.

What are the key properties of 1,2,3,4,5,6,7-heptadeuterio-8-[6-dibenzofuran-2-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

1,2,3,4,5,6,7-heptadeuterio-8-[6-dibenzofuran-2-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 651.83 g/mol, XLogP of 12.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7-heptadeuterio-8-[6-dibenzofuran-2-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 176767078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).